6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione

C17H22ClN5O3 — CID 17445782

IUPAC6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCn1nc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C17H22ClN5O3/c1-20-16(24)15(19-21(2)17(20)25)23-9-7-22(8-10-23)11-12-26-14-5-3-13(18)4-6-14/h3-6H,7-12H2,1-2H3
InChIKeyKPINHFASQOPLCO-UHFFFAOYSA-N
MW379.85 g/mol
LogP0.33
Rot. Bonds5

About 6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione

6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione (PubChem CID 17445782) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is 6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione
PubChem CID17445782
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Name6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCn1nc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C17H22ClN5O3/c1-20-16(24)15(19-21(2)17(20)25)23-9-7-22(8-10-23)11-12-26-14-5-3-13(18)4-6-14/h3-6H,7-12H2,1-2H3
InChIKeyKPINHFASQOPLCO-UHFFFAOYSA-N
XLogP0.33
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione (CID 17445782) is 6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione is Cn1nc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c(=O)n(C)c1=O.
What is the InChIKey of 6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The InChIKey is KPINHFASQOPLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3/c1-20-16(24)15(19-21(2)17(20)25)23-9-7-22(8-10-23)11-12-26-14-5-3-13(18)4-6-14/h3-6H,7-12H2,1-2H3.
What are the key properties of 6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione has a molecular weight of 379.85 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2,4-dimethyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 17445782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).